ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H27F2N5O4 — CID 67541055

IUPACethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12
InChIInChI=1S/C29H27F2N5O4/c1-3-39-28(38)20-15-33-36-25(20)32-14-19(26(36)34-23-12-17(2)4-7-22(23)31)27(37)35-10-8-29(9-11-35)16-40-24-13-18(30)5-6-21(24)29/h4-7,12-15,34H,3,8-11,16H2,1-2H3
InChIKeyFFZQYTWFYRHMSM-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.80
Rot. Bonds5

About ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67541055) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67541055
Molecular FormulaC29H27F2N5O4
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Nameethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12
InChIInChI=1S/C29H27F2N5O4/c1-3-39-28(38)20-15-33-36-25(20)32-14-19(26(36)34-23-12-17(2)4-7-22(23)31)27(37)35-10-8-29(9-11-35)16-40-24-13-18(30)5-6-21(24)29/h4-7,12-15,34H,3,8-11,16H2,1-2H3
InChIKeyFFZQYTWFYRHMSM-UHFFFAOYSA-N
XLogP4.80
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67540771
7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540823
ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541174
N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67539456
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 67541404
N-ethylsulfonyl-7-(2-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541203
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 71179050
7-(4-fluoro-2-methylanilino)-6-(spiro[indene-1,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540926
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540360

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67541055) is ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12.
What is the InChIKey of ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FFZQYTWFYRHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-3-39-28(38)20-15-33-36-25(20)32-14-19(26(36)34-23-12-17(2)4-7-22(23)31)27(37)35-10-8-29(9-11-35)16-40-24-13-18(30)5-6-21(24)29/h4-7,12-15,34H,3,8-11,16H2,1-2H3.
What are the key properties of ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 547.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67541055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).